2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1-methoxybutan-2-yl)acetamide

• ChemBase编号: 389865
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)CN1CC(CC)Oc2c(C1)cc(OC)cc2)CC
• InChI: InChI=1S/C19H30N2O4/c1-5-15(13-23-3)20-19(22)12-21-10-14-9-17(24-4)7-8-18(14)25-16(6-2)11-21/h7-9,15-16H,5-6,10-13H2,1-4H3,(H,20,22)
• InChIKey: UCGMNPWWQWZSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(1-methoxybutan-2-yl)acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methoxybutan-2-yl)acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(methoxymethyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.305494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2108221
• LogD (pH = 7.4): 2.1130977
• Log P: 2.153711
• 摩尔折射率: 97.2907 cm^3
• 极化性: 38.31891 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -2.15
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4